5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide

C21H14ClN3O3S2 — CID 142205768

About 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide

5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide (PubChem CID 142205768) has the molecular formula C21H14ClN3O3S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide
• PubChem CID: 142205768
• Molecular Formula: C21H14ClN3O3S2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.02
• IUPAC Name: 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide
• SMILES: N#CCc1ccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3S2=O)cc1
• InChI: InChI=1S/C21H14ClN3O3S2/c22-18-9-8-17(29-18)20(26)24-16-3-1-2-15-19(16)30(28)25(21(15)27)12-14-6-4-13(5-7-14)10-11-23/h1-9H,10,12H2,(H,24,26)
• InChIKey: LCYSUFYLHXXMKV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide (CID 142205768) is 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide is N#CCc1ccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3S2=O)cc1.

What is the InChIKey of 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide?

The InChIKey is LCYSUFYLHXXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S2/c22-18-9-8-17(29-18)20(26)24-16-3-1-2-15-19(16)30(28)25(21(15)27)12-14-6-4-13(5-7-14)10-11-23/h1-9H,10,12H2,(H,24,26).

What are the key properties of 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide?

5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[4-(cyanomethyl)phenyl]methyl]-1,3-dioxo-1,2-benzothiazol-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142205768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).